search

oimeitei / quemb

QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.
Apache License 2.0
4 stars 6 forks source link

Frozen core + Large Basis #36

Open mscho527 opened 2 months ago

mscho527 commented 2 months ago

@lweisburn and I have witnessed cases where using both frozen core and large basis can sometimes unexpected behavior in the initialization step. This issue serves a reminder to investigate what the core issue is, update this issue, and (hopefully) submit a fix

oimeitei commented 2 months ago

can you check if the same behavior is true for kbe? maybe also compare to the kbe_devel version if we missed out something?

mscho527 commented 2 months ago

@oimeitei Yes -- we will check both when we get a chance to look at this!